Dynamical Coupling Atomistic and Continuum Simulations

作     者：Guowu Ren Dier Zhang Xin-Gao Gong 

作者机构：Key Laboratory for Computational Physical Sciences(MOE)Fudan UniversityShanghai 200433China 

出 版 物：《Communications in Computational Physics》 (计算物理通讯（英文）)

年 卷 期：2011年第10卷第10期

页      面：1305-1314页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by the National Science Foundation of China the special funds for major state basic research and Shanghai municipality and MOE.The computations were performed at Fudan Supercomputer Center 

主　　题：Multiscale method finite element phonon filter method 

摘      要：We propose a newmultiscalemethod that couplesmolecular dynamics simulations(MD)at the atomic scale and finite element simulations(FE)at the continuum *** constructing the mass matrix and stiffness matrix dependent on coarsening of grids,we find a general form of the equations of motion for the atomic and continuum *** order to improve the simulation at finite temperatures,we propose a low-pass phonon filter near the interface between the atomic and continuum regions,which is transparent for low frequency phonons,but dampens the high frequency phonons.